Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation

Balanarayan, P. ; Gadre, Shridhar R. (2003) Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation The Journal of Chemical Physics, 119 (10). pp. 5037-5043. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v119/i10/p503...

Related URL: http://dx.doi.org/10.1063/1.1597652

Abstract

A new algorithm for locating the critical points (CP's) of a three-dimensional molecular scalar field is discussed. The algorithm is based on a ray search from the surface extrema of appropriately defined atom-centered spheres. The algorithm is tested for molecular electrostatic potentials and electron densities of a few test molecules such as tetrahedrane, cubane, anthracene, diborane, etc. Furthermore, the Poincaré-Hopf relationship is examined for the set of CP's thus obtained. A topological interpretation of the Euler characteristic of a given isosurface is employed for a stronger regional check on the number of CP's enclosed in the isosurface.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Critical Points; Molecular Electronic States; Quantum Chemistry
ID Code:86944
Deposited On:14 Mar 2012 07:57
Last Modified:14 Mar 2012 07:57

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